2-[(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,6-bis(carboxymethyl)-5-fluorooxan-3-yl]acetic acid

C14H19FO9 — CID 151461850

IUPAC2-[(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,6-bis(carboxymethyl)-5-fluorooxan-3-yl]acetic acid
SMILESCC(=O)OC[C@@H]1O[C@H](CC(=O)O)[C@@H](F)[C@@H](CC(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C14H19FO9/c1-6(16)23-5-10-7(2-11(17)18)8(3-12(19)20)14(15)9(24-10)4-13(21)22/h7-10,14H,2-5H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t7-,8+,9-,10+,14+/m1/s1
InChIKeyPIPVTWWNMXJIDT-FDHIIDCNSA-N
MW350.30 g/mol
LogP0.31
Rot. Bonds8

About 2-[(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,6-bis(carboxymethyl)-5-fluorooxan-3-yl]acetic acid

2-[(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,6-bis(carboxymethyl)-5-fluorooxan-3-yl]acetic acid (PubChem CID 151461850) has the molecular formula C14H19FO9 and a molecular weight of 350.30 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,6-bis(carboxymethyl)-5-fluorooxan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,6-bis(carboxymethyl)-5-fluorooxan-3-yl]acetic acid
PubChem CID151461850
Molecular FormulaC14H19FO9
Molecular Weight350.30 g/mol
Exact Mass350.10
IUPAC Name2-[(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,6-bis(carboxymethyl)-5-fluorooxan-3-yl]acetic acid
SMILESCC(=O)OC[C@@H]1O[C@H](CC(=O)O)[C@@H](F)[C@@H](CC(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C14H19FO9/c1-6(16)23-5-10-7(2-11(17)18)8(3-12(19)20)14(15)9(24-10)4-13(21)22/h7-10,14H,2-5H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t7-,8+,9-,10+,14+/m1/s1
InChIKeyPIPVTWWNMXJIDT-FDHIIDCNSA-N
XLogP0.31
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,6-bis(carboxymethyl)-5-fluorooxan-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Botcinin H
CID 11529345
[(2S,3R,4R,4aS,7R,8S,8aS)-8-acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl] (4S)-4-hydroxyoctanoate
CID 11711622
(4R,5S,6S)-4-hydroxy-6-[(4S)-4-hydroxyhexyl]-5-methyloxan-2-one
CID 11424727
(8-Acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl) 4-hydroxyoctanoate
CID 73069984
methyl (3S,5S)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate
CID 162954139
Scleroketide B
CID 170990578
Erythronolide A
CID 3082261
1,2,3,4-Tetra-O-acetyl-6-O-bromoacetylgalactopyranose
CID 126933
Glucopyranosyl-arabinonic acid
CID 21099559
Galactosylgluconic acid
CID 66793908
Methyl glucose ether acetate
CID 129627961
Glucose acetate propionate
CID 129674462

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,6-bis(carboxymethyl)-5-fluorooxan-3-yl]acetic acid?
The IUPAC name of 2-[(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,6-bis(carboxymethyl)-5-fluorooxan-3-yl]acetic acid (CID 151461850) is 2-[(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,6-bis(carboxymethyl)-5-fluorooxan-3-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,6-bis(carboxymethyl)-5-fluorooxan-3-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,6-bis(carboxymethyl)-5-fluorooxan-3-yl]acetic acid is CC(=O)OC[C@@H]1O[C@H](CC(=O)O)[C@@H](F)[C@@H](CC(=O)O)[C@H]1CC(=O)O.
What is the InChIKey of 2-[(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,6-bis(carboxymethyl)-5-fluorooxan-3-yl]acetic acid?
The InChIKey is PIPVTWWNMXJIDT-FDHIIDCNSA-N. The full InChI is InChI=1S/C14H19FO9/c1-6(16)23-5-10-7(2-11(17)18)8(3-12(19)20)14(15)9(24-10)4-13(21)22/h7-10,14H,2-5H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t7-,8+,9-,10+,14+/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,6-bis(carboxymethyl)-5-fluorooxan-3-yl]acetic acid?
2-[(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,6-bis(carboxymethyl)-5-fluorooxan-3-yl]acetic acid has a molecular weight of 350.30 g/mol, XLogP of 0.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,6-bis(carboxymethyl)-5-fluorooxan-3-yl]acetic acid is sourced from PubChem (CID 151461850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).